PhD calling notice: host guest molecular modelling in micro/mesoporous materials

Dstl wants funding options for a 3-year research project starting in December 2014; 1 PhD will be funded in association with this call


expression of interest form

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The Defence Science and Technology Laboratory (Dstl) would like to exploit new molecular modelling methodologies to simulate the filling of micro and mesoporous materials with chemical warfare agents (CWAs). We would also like to simulate the conformation of CWAs within the constraints of a porous material and determine any interactions possible at the solid-liquid interface.

The ability to understand the molecular level interactions at a surface/liquid interface of CWA on operationally relevant surfaces is paramount in the development of targeted decontamination strategies. As operational surfaces tend to be complex, initial model substrates of known function and porosity are used. This calling notice specifically seeks to further research and understanding in the area of CWA interactions with porous/permeable solids by way of correlating molecular modelling and experimental data. It is envisaged the modelling parameters, determined at a molecular level in this project, could provide additional input parameters in the development of larger scale computational fluid dynamics (CFD) simulations.

We are seeking innovative proposals from established porous materials modelling, synthesis and characterisation research groups in this area. Specific parameters for the project include:

  • the ability to model liquid CWA in a variety of defined micro/mesoporous materials
  • the ability to use experimental information such as pore volume, diameter and surface area to influence modelling strategies as well as information obtained using nuclear magnetic resonance (NMR) methodologies (NMR to be conducted at Dstl)
  • the ability to characterise the micro/mesoporous by X-ray diffraction, gas sorption, thermogravimetric analysis etc
  • consideration to porous materials such as Mobil Corporation Material 41 (MCM-41), Santa Barbara Acid 15 (SBA-15), conjugated microporous polymers, porous molecular crystals as model substrates.

Areas which are not of interest to this call are:

  • paramagnetic porous materials
  • macroporous ceramics.
  • post synthetic functionalisation of materials.

Further information

Initially we require an expression of interest (EOI). Within this submission, you must provide:

  • the topic(s) that the centre can address
  • details of how the subject matter of this call aligns with other activities undertaken within the research group/centre (current and planned).

The deadline for the submission of the EOI is 21 July 2014; this is mandatory for those institutions that wish to submit a final application. Depending on the number of submissions received, Dstl may review these EOIs and then ask a selection of applicants to submit a full proposal.


Event Date
EOI by 21 July 2014
Review of EOI and request for full proposals 22 July 2014
Closing date for full proposals 5 September 2014
Funding decision early October 2014
Project starts November/December 2014

Guidelines for applicants

Assessment criteria used to judge the proposal

All applications will be judged for technical relevance and quality and value for money.

Review criteria

We encourage applications from UK institutions with leading academics, research groups or research centres in the subject areas identified in the call. Where possible, we intend to build upon the investment by the research councils in leading expertise within the specific research field. Applicants therefore need to demonstrate how they are leading the thinking in the area and what benefit MOD would obtain through funding research at their particular institution.

In response to the EOI, you will need to submit the following by noon on 21 July 2014 to

  • a completed expression of interest form (MS Word Document, 49.9KB)

  • a curriculum vitae of a UK-based supervisor or supervisors
  • a price breakdown proposal structure, including a Gantt chart (or similar)
  • a single PowerPoint slide summarising the scope of the proposed work.

Dstl will review proposals under the following criteria, so please provide the necessary information in the expression of interest form (MS Word Document, 49.9KB) .

Assessment area Criteria
Scientific quality and innovation the novelty of the proposed work in relation to the context, and the timeliness; whether the proposed work is ambitious, adventurous, and transformative; the pathway to impact for the proposed research; how complete and realistic the proposed approach is
Academic staff, resources and management the curriculum vitae(s); whether the team’s expertise aligns with the topic of the call; the balance of skills of the team; the time and commitment proposed; whether requirements for government-furnished equipment or information is realistic and whether any work involving human participation is being reasonably proposed
The centre (research groups or research centre) the evidence provided of the international standing of the research of the group or centre, including evidence of significant research income and their contribution to the UK and international research landscape; the benefit MOD would obtain through funding research at the particular institution; the relevance of the broader research in the centre to MOD; the benefits associated with any wider linkages
Published 1 July 2014