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PhD position in Computational Chemistry at Queen ... (No replies)

2 years ago
ditommas 2 years ago

Project Description:

My research group focuses on the development and application of computational chemistry techniques to solve a wide range of problems in Physical and Materials Chemistry ( We are particularly interested in modelling processes of crystal nucleation and growth of materials from solutions, with the aim of understanding the role of solution composition on the kinetics and thermodynamics of crystal growth processes.

I have potential computational chemistry PhD research projects using magnesite (MgCO3) as the model system. The formation of MgCO3 has aroused much interest due to its potential as a possible long-term carbon dioxide (CO2) storage host: The reaction of CO2 with Mg-rich silicate rocks in an aqueous medium to form anhydrous magnesium carbonate could in fact represent a thermodynamically favourable, safe, and readably auditable route to the carbon capture and storage of anthropogenically generated CO2. However, the carbonation of magnesium silicates is limited by the rate of precipitation of magnesite: conditions of elevated temperatures and pressures are necessary for the direct precipitation of magnesite and prevent the formation of the hydrated forms of Mg-carbonates.

The aim of this PhD research project is to develop and apply atomistic simulations, complemented by synchrotron-based and high-resolution imaging techniques, to obtain an unprecedented view of the elusive phenomena occurring at the molecular-scale during the crystallisation of MgCO3 from multicomponent aqueous solutions: dehydration of magnesium ions; formation of MgCO3 aqueous complexes, clusters and nanophases; processes of water-exchange at the solid-liquid interface.

Techniques and training:

The student will gain a detailed knowledge of computational chemistry methods, including quantum chemistry, molecular dynamics, free energy methods, and development and validation of forcefields. Transferable skills such as design and implementation of modular computer codes, and soft skills such as reporting of results orally and writing, in both academic and industrial settings, project planning and management will also be developed. The proposed project will be carried out in close collaboration with highly renowned experimental geoscientist.

Email: [email protected]


Funding Notes:

Applications are invited from outstanding candidates of Pakistani nationality holding or expecting to gain a degree in Chemistry, Physics or Materials Science, and an interest in computational research. Experience in computational modelling is desirable but not essential. Contact Dr. Di Tommaso by email, along with a CV.


Tian KV, Chass GA, Di Tommaso D (2016) Simulations reveal the role of composition into atomic-level flexibility of bioactive glass ionomer cements. Physical Chemistry Chemical Physics, DOI:10.1039/C5CP05650K.

Di Tommaso D, Watson K (2014) Density functional theory study of the oligomerization of carboxylic acids. Journal of Physical Chemistry A 118, 11098–11113.

Di Tommaso D, Ruiz-Agudo E, de Leeuw NH, Putnis A, Putnis CV (2014) Modelling the effects of salt solutions on the hydration of calcium ions, Phys. Chem. Chem. Phys., 16, 7772-7785.

Di Tommaso D (2014) The molecular self-association of carboxylic acids in different solvation environments: Testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach. CrystEngComm 15, 6564-6577.

Wolthers M, Di Tommaso D, Du Z, de Leeuw NH (2013) Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling. CrystEngComm 15, 5506-5514.

Wolthers M, Di Tommaso D, Du Z, de Leeuw NH (2012) Calcite surface reactivity: molecular dynamic simulations and macroscopic surface modelling of the structurally heterogeneous calcite-water interface. Physical Chemistry Chemical Physics 14, 15145-15157.

Di Tommaso D, de Leeuw NH (2010) Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations. Physical Chemistry Chemical Physics 12, 894-901.

Di Tommaso D, de Leeuw NH (2010) First principles simulations of the structural and dynamical properties of hydrated metal ions Me2+ and solvated metal carbonates (Me = Ca, Mg and Sr). Crystal Growth & Design 10, 4292-4302.

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Ab initio (from electronic structure) calculation of complex processes in materials