Dr Devis Di Tommaso
Email: firstname.lastname@example.orgTelephone: +44 (0)20 7882 6226Room Number: Room 1.04, Joseph Priestley Building
I work in the field of computational chemistry, where I have both developed and applied computer modelling techniques (quantum chemistry, first principles and classical molecular dynamics, interatomic potential methods) to a wide range of problems in physical and materials chemistry.
- Processes of crystal growth and nucleation
- Parameterization of force fields
- Amorphous materials
- Molecular spectroscopy
My current research interests are described in brief below:
(1) The role of solution chemistry in controlling the polymorphism of organic crystals
Polymorphism (the ability of a molecule to crystallize in more than one form) is one of the major problems in the preparation of active pharmaceutical ingredients.
Polymorph control is usually achieved by changing the nature of the solvent or through the addition of additives, but this approach is, by and large, empirical, non-predictive, and still heavily dependent on trial and error.
We develop state-of-the-art computational chemistry techniques, based on quantum mechanical continuum solvation models, first principles and classical molecular dynamics, to simulate the processes of self-association, nucleation and growth of organic molecules from solution and at the liquid-solid interface.
Our aim is understand how the solution chemistry (nature of the solvent and type and concentration of solution additive) controls the process of polymorph selection during crystallization from solution. This project is funded through an Industry Fellowship from the Royal Society and is carried out in partnership with AstraZeneca.
(2) The effect of background electrolytes to the reactivity of minerals
The growth and dissolution of minerals can be significantly dependent on the specific type of background salt present in the solution. Because in both natural and engineering systems the solution from which crystals nucleates and growth is far from pure, but rich in electrolytes (ion-rich solutions such as sea water and pore water), it is of fundamental importance to understand the role of inorganic “impurities” in the precipitation of minerals.
We employ molecular dynamics simulations and quantum chemistry calculations to characterize the reactivity of metals in solution and of mineral-liquid interfaces, in order to determine how the processes of nucleation and crystal growth are affected by the nature and concentration of “inert” ions in solution.
This work is carried out in collaboration with Dr Christine Putnis and Prof Andrew Putnis (Munster), and Dr Encarnación Ruiz Agudo (Granada). Our aim is to develop theoretical models capable of predicting the effect of solution additives to the hydration properties of metals and the reactivity mineral surfaces.
(3) Refinement of macroscopic surface models using molecular dynamics simulations
Computer simulations can provide important atomistic details regarding the processes occurring at the mineral-water interface. The aim of this project is to “scale up” the molecular-level information that can be obtained from molecular dynamics simulations of mineral/water interfaces and develop surface complexation models capable of describing the reactivity of mineral surfaces from a macroscopic point of view. This project is in collaboration with Dr. Mariette Wolthers (UCL and Utrecht) and Prof. Nora de Leeuw (UCL).