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

Alderson, Andrew, Davies, P. J., Williams, M. R., 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 organic (polymeric honeycomb) host-guest system. Molecular Simulation, 31 (13). pp. 897-905. ISSN 0892-7022

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Abstract

Force field based simulations have been employed to model the mechanical properties of a range of undeformed molecular polymeric honeycombs having conventional and re-entrant hexagon pores. The conventional and re-entrant hexagon honeycombs are predicted to display positive and negative in-plane Poisson's ratios, respectively, confirming previous simulations. The structure, and mechanical and mass transport properties of a layered re-entrant honeycomb ((2,8)-reflexyne) were studied in detail for a uniaxial load applied along the x2 direction. The mechanical properties are predicted to be stress -(strain-) dependent and the trends can be interpreted using analytical expressions from honeycomb theory. Transformation from negative to positive Poisson's ratio behaviour is predicted at an applied stress of ċ2 = 2 GPa. Simulations of the loading of C60 and C70 guest molecules into the deformed layered (2,8)-reflexyne host framework demonstrate the potential for tunable size selectivity within the host framework. The entrapment and release of guest molecules is attributed to changes in the size and shape of the pores in this host-guest system.

Item Type: Article
Additional Information: This is an electronic version of the article published in Molecular Simulation, Volume 31, Issue 13 November 2005 , pp. 897 - 905. Molecular Simulation is available online at informaworldTM at http://www.informaworld.com/openurl?genre=article\&issn=0892-7022\&volume=31\&issue=13\&spage=897
Uncontrolled Keywords: Auxetic, mass transport, modelling, molecular honeycombs, negative Poisson's ratio
Divisions: University of Bolton Research Centres > Institute for Materials Research and Innovation
Depositing User: Scott Wilson
Date Deposited: 26 Nov 2013 12:53
Last Modified: 01 Mar 2016 12:51
Identification Number: 10.1080/08927020500385852
URI: http://ubir.bolton.ac.uk/id/eprint/69

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