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This paper investigates the suitability of the General Utility Latti ce 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 si mulating 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 t o study the all-silica forms of various ‘presumably auxetic’ zeolites. The simulations generally confi rmed 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, t hese results will result in generating more interest into the fascinating materials which could be used in many practical applications ( e.g. tuneable molecular sieves).
Wydawca
Rocznik
Tom
Strony
137--165
Opis fizyczny
Bibliogr. 27 poz., rys., tab., wykr.
Twórcy
autor
- Metamaterials Unit, Faculty of Science, University of Malt a
autor
- Metamaterials Unit, Faculty of Science, University of Malt a
autor
- Metamaterials Unit, Faculty of Science, University of Malt a
autor
- Metamaterials Unit, Faculty of Science, University of Malt a
- Department of Chemistry, Faculty of Science, University of M alta Msida MSD 2080, Malta
Bibliografia
- [1] Griffin A C et al. 1998 Macromolecules 31 (9) 3145
- [2] Grima J N, Evans K E 2000 J. Mat. Sci. Lett. 19 1563
- [3] Baughman R H 1998 Nature 392 362
- [4] Yeganeh-Haeri A et al. 1992 Science 257 650
- [5] Keskar N R, Chelikowsky J R 1993 Phys. Soc. Cond. [??] 16 227
- [6] Alderson A et al. 2001 AI Chem. Eng J. 47 2623
- [7] Grima J N 2000 New Auxetic Materials, Ph. D. Thesis, University of Exeter
- [8] Li Z et al. 1989 Appl. Phys Lett. 55 (17) 1730
- [9] Sanders M J, Leslie M J, Catlow C R A 1984 J. Chem. Soc. Chem. Commmun [vol?] 1271
- [10] Jackson R A, Catlow C R A 1988 Mol. Sim. 1 207
- [11] Schroder K P, Sauer J, Leslie M, Catlow C R A, Thomas J M 1992 Chem. Phys. Lett. 188 320
- [12] Gale J D, Henson N J 1994 JCS Faraday Trans. 90 3175
- [13] Jentys A, Catlow C R A 1993 Catalysis Lett. 22 251
- [14] Lewis D W, Catlow C R A, Sankar G, Carr S W 1995 J. Phys. Chem. 99 2377
- [15] den Ouden C J J, Jackson R A, Catlow C R A, Post M F M 1990 J. Phys. Chem. 94 5286
- [16] Baram P S, Parker S C 1996 Phil. Mag. B 73 (1) 49
- [17] Hope A T J, Lengand C A, Catlow C R A 1989 Proc. R. Soc. Lond A 424 57
- [18] Sierka M, Sauer J 1997 Faraday Discuss. 106 41
- [19] Sauer J, Schroder K P, Termath V 1998 Collect. Czech. Chem. Commun. 63 1394
- [20] Sastre G, Gale J D 2003 Chem. Mater. 15 1788
- [21] Blonski S, Garofalini S H 1997 J. Am. Ceram. Soc. 80 1997
- [22] Grima J N, Gatt R and Zammit V 2005 Xjenza 10 24
- [23] Wood M 2003 Molecular modelling of zeolites with negative Poisson’s ratios , B. Sc. Thesis, University of Malta
- [24] Wood M, Alderson A, Evans K E, Grima J N 2004 Molecular modelling of auxetic zeolites, NCS
- [25] Grima J N 2005, private communication
- [26] Grima J N, et al. 2000 Acta Materialia 48 4349
- [27] Grima J N, Jackson R, Alderson A, Evans K E 1912 Adv. Materials 12
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-2bd73c37-99f6-4ee0-bcc8-3c17687c7959