A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

S. A. Wells; M. D. Foster; Michael Treacy

doi:10.1016/j.micromeso.2006.02.010

A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

S. A. Wells, M. D. Foster, Michael Treacy

Physics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

We describe a geometric structure optimizer that rapidly establishes whether or not SiO₄ units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

Original language	English (US)
Pages (from-to)	151-157
Number of pages	7
Journal	Microporous and Mesoporous Materials
Volume	93
Issue number	1-3
DOIs	https://doi.org/10.1016/j.micromeso.2006.02.010
State	Published - Jul 28 2006

Keywords

Geometric algebra
Structure-optimization

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Mechanics of Materials

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10.1016/j.micromeso.2006.02.010

Cite this

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title = "A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs",

abstract = "We describe a geometric structure optimizer that rapidly establishes whether or not SiO4 units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.",

keywords = "Geometric algebra, Structure-optimization",

author = "Wells, {S. A.} and Foster, {M. D.} and Michael Treacy",

note = "Funding Information: The authors are grateful to M. O{\textquoteright}Keeffe and M.F. Thorpe for many useful discussions. The work of MMJT and MDF was financially supported by funds from Arizona State University. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

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AU - Foster, M. D.

AU - Treacy, Michael

N1 - Funding Information: The authors are grateful to M. O’Keeffe and M.F. Thorpe for many useful discussions. The work of MMJT and MDF was financially supported by funds from Arizona State University. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2006/7/28

Y1 - 2006/7/28

N2 - We describe a geometric structure optimizer that rapidly establishes whether or not SiO4 units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

AB - We describe a geometric structure optimizer that rapidly establishes whether or not SiO4 units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

KW - Geometric algebra

KW - Structure-optimization

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ER -

A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

Abstract

Keywords

ASJC Scopus subject areas

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