A database of new zeolite-like materials
We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the c...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2011-07, Vol.13 (27), p.12407-12412 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | POPHALE, Ramdas CHEESEMAN, Phillip A DEEM, Michael W |
| description | We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/. |
| doi_str_mv | 10.1039/c0cp02255a |
| format | Article |
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These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. 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These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. 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These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>21423937</pmid><doi>10.1039/c0cp02255a</doi><tpages>6</tpages></addata></record> |
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| ispartof | Physical chemistry chemical physics : PCCP, 2011-07, Vol.13 (27), p.12407-12412 |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Atomic properties Chemistry Databases, Factual Density Deposition Exact sciences and technology General and physical chemistry Ion-exchange Models, Molecular Monte Carlo Method Monte Carlo methods Pauli exclusion principle Silicon Silicon - chemistry Surface physical chemistry Thermodynamics X-Ray Diffraction Zeolites Zeolites - chemistry Zeolites: preparations and properties |
| title | A database of new zeolite-like materials |
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