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Bridging Molecular and Macroscopic Models of Solution Thermodynamics

  • Supervisor: Dr Devis Di Tommaso
  • Deadline: 31st January 2018
  • Funding: QMUL (students worldwide)

A prestigious Principal’s Postgraduate Research Studentship is available to applicants of any nationality at Queen Mary University of London (UK) under the joint supervision of Dr Devis Di Tommaso (Queen Mary) and Prof Simon Clegg (University of East Anglia). The research groups of Dr Di Tommaso and Prof Clegg work at the forefront of development and application of atomistic and thermodynamic models of aqueous solutions: 

http://webspace.qmul.ac.uk/dditommaso/ 

http://www.uea.ac.uk/environmental-sciences/people/profile/s-clegg 

About the project

The equilibrium properties of natural aqueous solutions are predicted using chemical thermodynamic models of solvent and solute activities. These activities are controlled by molecular-level processes such as hydration, association, and more complex and less easily characterized interactions that occur between the ions and molecules in very concentrated solutions. Most models of electrolyte solutions in use today for the estimation of solute and solvent activity coefficients, and thermal and volumetric properties of solutions, remain semi-empirical: key behaviours such as hydration and ion pairing are generally not treated explicitly, and the equations contain temperature and pressure dependent parameters whose values are determined by fitting to experimental measurements. 

Advances in thermodynamic modelling are only likely to be made when models more directly represent the microphysical processes affecting solute and solvent ions and molecules – such as hydration, association, and complex formation (for which there is a large experimental literature). The aim of this project is to develop a new isotherm-based model capable of representing the macroscopic thermodynamic properties of aqueous solutions and mixtures (activities and thermal properties) firmly based upon the known micro-scale behaviour of solute and solvent ions and molecules. The ultimate beneficiaries of this research are in industry (for chemical process design and development), and in environmental chemistry to model chemical equilibria in natural waters, and understand the biogeochemical processes in the oceans, groundwaters, and atmosphere. 

This project combines expertise in atomistic simulations (Dr Di Tommaso) with long experience of practical thermodynamic model development (Prof Clegg). The successful candidate will acquire skills and knowledge in molecular dynamics; scientific software development; the use of measurements of the thermodynamic properties of aqueous solutions; and the development of thermodynamic models of solutions for applications as diverse as atmospheric aerosol chemistry and the measurement of pH. On completion of the project he/she will have gained a unique perspective and valuable skills in the equilibrium chemistry of aqueous solutions, from the micro to the macro scale and grounded in fundamental theory. 

Research Environment

Work will be carried out in the Theoretical and Computational Chemistry Lab housed in the state-of-the-art Joseph Priestley building, where the student will be equipped with a high-performance workstation and given access to institutional and national supercomputing facilities. The Queen Mary computational chemistry community is also part of the Thomas Young Centre (TYC) for the Theory and Simulation of Materials (www.thomasyoungcentre.org), which brings together around 100 research groups from four London Colleges (Queen Mary, Imperial College, King’s College and University College). The TYC represents arguably the highest concentration of computational materials scientists anywhere in Europe, and provides exceptional opportunities for collaboration, networking and training. 

Funding

Applications are invited from outstanding candidates of any nationality. The studentship will cover tuition fees and provide an annual tax-free maintenance allowance for 3 years at Research Councils UK rates (£16,553 in 2017/18). 

The start date for the PhD is in late September 2018. 

Eligibility and Applying

Applicants should have, or expect to gain, a first or second-class honours degree in Chemistry, Physics, or related subject. The successful applicant will demonstrate strong interest and self-motivation in chemical modelling and the ability to think analytically and creatively. An enquiring and rigorous approach to research, as well as good team-working and communication skills (both presentation and written English), is essential. Good mathematical knowledge is essential and experience in computational research is desirable but not essential. 

Informal enquiries are strongly encouraged. Contact Dr Devis Di Tommaso () and Prof Simon Clegg () by email, along with a full CV and the contact details of at least two referees. For formal applications, please submit an online application before the stated deadline.

Apply Online

References

  • Prakash M, Lemaire T, de Leeuw N H, Caruel M, Lewerenz M, Di Tommaso D, Naili S, “Anisotropic Diffusion of Water Molecules in Hydroxyapatite Nanopores”, Physics and Chemistry of Minerals 2017, 44, 509-519. 
  • Di Tommaso D, Ruiz-Agudo E, de Leeuw N H, Putnis A, Putnis C V, “Modelling the effects of salt solutions on the hydration of calcium ions”, Phys. Chem. Chem. Phys. 2014, 16, 7772-7785. 
  • Dutcher C, Ge X, Wexler A, and Clegg S L, “An isotherm-based thermodynamic model of multicomponent aqueous solutions, applicable over the entire concentration range”, J. Phys. Chem. A. 2013, 117, 3198-3213. 
  • Dutcher C, Ge X, Wexler A, Clegg S L, “Statistical mechanics of multilayer sorption: 2. Systems containing multiple solutes”, J. Phys. Chem C 2012, 116, 1850-1864.
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