caa a22 4500 606173765 CHVBK 20210128100734.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s11244-015-0381-1 doi (NATIONALLICENCE)springer-10.1007/s11244-015-0381-1 Computationally-Guided Synthesis of the 8-Ring Zeolite AEI [Elektronische Daten] [Joel Schmidt, Michael Deem, Christopher Lew, Tracy Davis] A computational method capable of predicting chemically-synthesizable organic structure directing agents (OSDAs) for targeted microporous material frameworks has been applied to the zeolite SSZ-39 (AEI framework topology). The top predicted OSDA has been found to have a more favorable stabilization energy than any of the OSDAs previously reported to form SSZ-39. This result was verified experimentally, demonstrating that this computational method is capable of predicting successful OSDAs for zeolite synthesis mixtures containing a large number of inorganic variables such as heteroatoms, inorganic cations, hydroxide media and high water content. This is a significant improvement over the first experimental validation of this computational method. Springer Science+Business Media New York, 2015 Computational guidance nationallicence Zeolite synthesis nationallicence SSZ-39 ( AEI ) nationallicence Structure directing agents nationallicence Schmidt Joel Chevron Energy Technology Company, 94802, Richmond, CA, USA aut Deem Michael Departments of Bioengineering and Physics & Astronomy, Rice University, 77005, Houston, TX, USA aut Lew Christopher Chevron Energy Technology Company, 94802, Richmond, CA, USA aut Davis Tracy Chevron Energy Technology Company, 94802, Richmond, CA, USA aut Topics in Catalysis Springer US; http://www.springer-ny.com 58/7-9(2015-05-01), 410-415 1022-5528 58:7-9<410 2015 58 11244 https://doi.org/10.1007/s11244-015-0381-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s11244-015-0381-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Schmidt Joel Chevron Energy Technology Company, 94802, Richmond, CA, USA aut NATIONALLICENCE 700 1- Deem Michael Departments of Bioengineering and Physics & Astronomy, Rice University, 77005, Houston, TX, USA aut NATIONALLICENCE 700 1- Lew Christopher Chevron Energy Technology Company, 94802, Richmond, CA, USA aut NATIONALLICENCE 700 1- Davis Tracy Chevron Energy Technology Company, 94802, Richmond, CA, USA aut NATIONALLICENCE 773 0- Topics in Catalysis Springer US; http://www.springer-ny.com 58/7-9(2015-05-01), 410-415 1022-5528 58:7-9<410 2015 58 11244