CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS
This paper investigates the suitability of the General Utility Lattice Program (GULP) for studying auxetic materials at the molecular level. GULP is a force-field based molecular modelling package which incorporates the ‘core-shell’ model for simulating polarisability. A validation procedure was pe...
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
2014-04-01
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| Series: | TASK Quarterly |
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| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/1913 |
| _version_ | 1818242452066140160 |
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| author | VICTOR ZAMMIT RUBEN GATT DAPHNE ATTARD JOSEPH N. GRIMA |
| author_facet | VICTOR ZAMMIT RUBEN GATT DAPHNE ATTARD JOSEPH N. GRIMA |
| author_sort | VICTOR ZAMMIT |
| collection | DOAJ |
| description |
This paper investigates the suitability of the General Utility Lattice Program (GULP) for studying auxetic materials at the molecular level. GULP is a force-field based molecular modelling package which incorporates the ‘core-shell’ model for simulating polarisability. A validation procedure was performed where the capability of GULP to reproduce the structural and mechanical properties of SOD (a zeolite for which the single crystalline elastic constants have been experimentally measured). It was found that not all GULP libraries (force-fields) could reproduce these properties, although the ‘Catlow 1992’ and ‘Sauer 1997’ libraries were found the produce good results. These libraries were then used to study the all-silica forms of various ‘presumably auxetic’ zeolites. The simulations generally confirmed the conclusions reported in earlier studies, and in particular, the fibrous zeolites THO, NAT and EDI where once again shown to be auxetic in the (001) plane. A study was also performed aimed at assessing the effect of interstitial species on the mechanical properties of NAT where it was shown that these species reduce the auxetic effect. This is very significant as once again we have confirmed the potential of these materials as molecular level auxetics, and hopefully, these results will result in generating more interest into the fascinating materials which could be used in many practical applications (e.g. tuneable molecular sieves).
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| first_indexed | 2024-12-12T13:45:27Z |
| format | Article |
| id | doaj.art-22287451ed4f4e98a098e0c8a39342d3 |
| institution | Directory Open Access Journal |
| issn | 1428-6394 |
| language | English |
| last_indexed | 2024-12-12T13:45:27Z |
| publishDate | 2014-04-01 |
| publisher | Gdańsk University of Technology |
| record_format | Article |
| series | TASK Quarterly |
| spelling | doaj.art-22287451ed4f4e98a098e0c8a39342d32022-12-22T00:22:42ZengGdańsk University of TechnologyTASK Quarterly1428-63942014-04-0118210.17466/TQ2014/18.2/CCORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALSVICTOR ZAMMIT0RUBEN GATT1DAPHNE ATTARD2JOSEPH N. GRIMA3University of Malta, Faculty of Science, Metamaterials UnitUniversity of Malta, Faculty of Science, Metamaterials UnitUniversity of Malta, Faculty of Science, Metamaterials UnitUniversity of Malta, Faculty of Science, Department of Chemistry, Metamaterials Unit This paper investigates the suitability of the General Utility Lattice Program (GULP) for studying auxetic materials at the molecular level. GULP is a force-field based molecular modelling package which incorporates the ‘core-shell’ model for simulating polarisability. A validation procedure was performed where the capability of GULP to reproduce the structural and mechanical properties of SOD (a zeolite for which the single crystalline elastic constants have been experimentally measured). It was found that not all GULP libraries (force-fields) could reproduce these properties, although the ‘Catlow 1992’ and ‘Sauer 1997’ libraries were found the produce good results. These libraries were then used to study the all-silica forms of various ‘presumably auxetic’ zeolites. The simulations generally confirmed the conclusions reported in earlier studies, and in particular, the fibrous zeolites THO, NAT and EDI where once again shown to be auxetic in the (001) plane. A study was also performed aimed at assessing the effect of interstitial species on the mechanical properties of NAT where it was shown that these species reduce the auxetic effect. This is very significant as once again we have confirmed the potential of these materials as molecular level auxetics, and hopefully, these results will result in generating more interest into the fascinating materials which could be used in many practical applications (e.g. tuneable molecular sieves). https://journal.mostwiedzy.pl/TASKQuarterly/article/view/1913AuxeticZeolitesnegative Poisson’s ratiomechanical properties |
| spellingShingle | VICTOR ZAMMIT RUBEN GATT DAPHNE ATTARD JOSEPH N. GRIMA CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS TASK Quarterly Auxetic Zeolites negative Poisson’s ratio mechanical properties |
| title | CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS |
| title_full | CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS |
| title_fullStr | CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS |
| title_full_unstemmed | CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS |
| title_short | CORE-SHELL MODELLING OF AUXETIC INORGANIC MATERIALS |
| title_sort | core shell modelling of auxetic inorganic materials |
| topic | Auxetic Zeolites negative Poisson’s ratio mechanical properties |
| url | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/1913 |
| work_keys_str_mv | AT victorzammit coreshellmodellingofauxeticinorganicmaterials AT rubengatt coreshellmodellingofauxeticinorganicmaterials AT daphneattard coreshellmodellingofauxeticinorganicmaterials AT josephngrima coreshellmodellingofauxeticinorganicmaterials |