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Date: Thu Sep 15 08:24:14 2016
Subject: 16.09.15 Research Associate - Modelling cation-controlled gating in zeolites, U Bath, UK

Research Associate - Modelling cation-controlled gating in zeolites

Chemical Engineering
Fixed Term
Salary: Starting from £32,004, rising to £38,183
Reference: CT4288

Zeolites, microporous aluminosilicates, make up over 30% of industrial adsorbents by value. Although over 200 zeolitic structure types are known, only a very few find widespread application as adsorbents, in part due to the economics of their synthesis. In this EPSRC-funded project we aim to exploit two new mechanisms: (1) a chemoselective 'trapdoor' effect, in which cations occupying window sites only permit diffusion of molecules (such as CO2) that interact strongly with them, and (2) a mechanism that makes use of the flexibility of some structures in response to the composition of their extra-framework cations, so that their structure and cation composition can be modified to fine-tune molecular sieving via 'cation-controlled molecular sieving'.

We are looking for a postdoctoral research associate to join our team modelling these cation-controlled gating effects using both ab initio and classical molecular modelling methods in order to develop an understanding of how these mechanisms work and can best be exploited for the separation of small, fuel-related molecules on zeolites. The post is available from the 1st of November 2016 (or as soon as possible thereafter) for 2 years. The modelling work will be carried out in collaboration with Dr Carole Morrison, School of Chemistry, University of Edinburgh. Working closely with the experimental partners at the School of Chemistry, University of St Andrews (materials synthesis and characterisation) and the School of Engineering, University of Edinburgh (adsorption and diffusion measurements) is essential for the success of this project.

Applicants should have (or be about to obtain) a PhD in computational or theoretical chemistry, condensed matter physics, chemical engineering or a related discipline. The post requires a strong background in relevant ab initio methods and expertise in relevant software such as cp2k, CASTEP or VASP. Expertise in classical simulation methods as well as materials modelling and strong programming skills are desirable. A proven track record in conducting high quality research, evidenced by publications in peer reviewed journal as well as excellent communication skills and the ability to work effectively in multidisciplinary teams are essential. Applications should include a CV and covering letter explaining the interest in and suitability for the position.

This post is full time (36.5 hours per week) and is being offered on a Fixed Term contract basis of up to 24 months.

Closing Date: Wednesday 19 October 2016
Interview Date: Tuesday 01 November 2016

Informal enquiries may be addressed to Prof Tina Düren t.duren(-) or Dr Carole Morrsion c.morrison(-) .

To apply visit

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