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- Title
Computational screening of structure directing agents for the synthesis of zeolites. A simplified model.
- Authors
Gálvez-Llompart, María; Cantín, Angel; Rey, Fernando; Sastre, German
- Abstract
Zeolite micropores become more energetically stable by the occlusion of organic structure directing agents (templates). This energetic stabilisation, if approximated by van der Waals zeo-template interactions, can be calculated in a fast way by using modern computing techniques incorporating big data handling algorithms for massive screening. A software suite is presented which calculates an arbitrarily large 2-D matrix (template×zeolite) giving the zeo-template van der Waals interaction energy corresponding to the minimum energy conformation assuming one template molecule in a pure silica zeolite unit cell. With the goal of simplicity, the software only needs two coordinate input files of template and zeolite unit cell. Though a number of approximations have been considered, the software allows to compare, for a given template, which competing zeolite phases may become more stabilised. Applied to zeolite hypothetical databases, it may be of help to suggest templates for their synthesis.
- Subjects
UNIT cell; BIG data; MICROPORES; ZEOLITES
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2019, Vol 234, Issue 7/8, p451
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2018-2132