Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised inorganic (zeolitic) host-guest system

Alderson, Andrew, Davies, P. J., Evans, K. E., Alderson, K. L. and Grima, J. N. (2005) Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised inorganic (zeolitic) host-guest system. Molecular Simulation, 31 (13). pp. 889-896. ISSN 0892-7022

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Abstract

Force field based simulations have been employed to model the structure, and mechanical and mass transport properties of the all-silica zeolite MFI (ZSM5-Si96O192). Undeformed and deformed MFI subject to uniaxial loading in each of the 3 principal directions were investigated. The mechanical properties are predicted to include negative on-axis Poisson's ratios (auxetic behaviour) in the x1-x3 plane of the undeformed structure, and are strain-dependent. Transformation from positive-to-negative Poisson's ratio behaviour, and vice versa, is predicted for most on-axis Poisson's ratios at critical loading strains. Simulations of the simultaneous sorption of neopentane and benzene guest molecules onto the undeformed host MFI framework indicate a low neopentane-to-benzene loading ratio, consistent with experimental observation. The sorption of these 2 molecular species onto deformed MFI is Poisson's ratio- and strain-dependent. Uniaxial tensile loading along a direction containing a negative on-axis Poisson's ratio leads to an increase in the loading of the larger neopentane molecules with respect to benzene, strongly correlated with the increase in volume associated with auxetic behaviour.

Item Type: Article
Additional Information: This is an electronic version of the article published in Molecular Simulation, Volume 31, Issue 13 November 2005, pp. 889 - 896. Molecular Simulation is available online at informaworldTM at http://www.informaworld.com/openurl?genre=article\&issn=0892-7022\&volume=31\&issue=13\&spage=889
Uncontrolled Keywords: Auxetic, mass transport ,modelling, negative Poisson's ratio, zeolite
Divisions: University of Bolton Research Centres > Institute for Materials Research and Innovation
University of Bolton Research Centres > Institute for Materials Research and Innovation
Depositing User: Scott Wilson
Date Deposited: 26 Nov 2013 12:53
Last Modified: 30 May 2018 08:16
Identification Number: 10.1080/08927020500378055
URI: http://ubir.bolton.ac.uk/id/eprint/80

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