FUNMIN

Fundamental Studies of Mineral Carbonation with Application to CO₂ Utilisation

Devis is Lecturer in Computational Chemistry and coordinator of the FUNNMIN project. He has >14 experience in the development of atomistic simulation methods to simulate ionic hydration, crystal growth & nucleation, crystal polymorphism, electrolyte solutions, and crystalline & amorphous materials using a range of techniques (quantum chemistry, molecular dynamics, enhanced sampling, and structure search techniques). Other relevant work expertise includes ab initio parameterisation of interatomic force fields, development of macroscopic geochemical models based on atomistic simulations of mineral-water interfaces (with Marietter Wolthers, Utrecht), and scientific software development. Di Tommaso’s group makes extensive use of high-performance computing (HPC) facilities.

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Greg is Reader in Physical Chemistry and co-coordinator of the FUNMIN project. His research focus & expertise lie in experimental and computational characterisation of complex materials and solution-phase systems. He holds honorary and adjunt Professorships at Hong Kong University and McMaster University (Canada) with missions of building international networks in chemistry and neutron science. Project-relevant research foci include cementitious materials and dynamical setting mechanisms, developing innovative materials applications in neutron scattering and design of next-generation experiments. Recent success with quantum-chemistry directed neutron compton scattering and diffraction on the unique VESUVIO and NIMROD setups at the Rutherford Appleton Laboratory in the UK resulted in the 1st ever non-destructive fracture toughness testing and time-resolved WANS/SANS structures of cements (Nat. Comm. 2015).

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Dimitrios is a postdoctoral researcher at Queen Mary University of London. Dimitrios is a computational chemist that has contributed in multidisciplinary research areas of computational science that includes: Investigation of the conformational energy landscape of peptides with electronic structure theory methods (UCL, PhD). Development of a many-body tunnelling theory, to calculate the quantities necessary to provide the effect of electron correlation on the STS (scanning tunnelling spectroscopy) molecular images. The characterization of the interactions between biomolecules and inorganic surfaces and the development of force fields on gold nanoparticles and assessment on their interaction with proteins/peptide chains (CNR Italy). Exploring the mechanisms of nucleation and growth in complex crystalline structures and lifetime and stability of the polymorphic forms of organic molecules at the Nano-crystalline scale by means of molecular dynamics simulations (University of Leeds). Screening and evaluation of molecules on their permeability, orientational and key binding interactions with lipid bilayers. Protein-ligand interactions systematic approach to explore the structural differences when molecules bind to specific protein targets (Imperial College London).

Fu is a postdoctoral researcher at Queen Mary University of London. Fu has completed a Ph.D. at Queen Mary under the supervision of Greg Chass which involved the characterisation of the atomic structure, stability and dynamics of cements by a wide-range of experimental techniques including: Neutron scattering (Compton and Inelastic), neutron diffraction (SANS/WANS), as well as coherent-THz, XRD, TEM, SEM and DSC. Fu has received extensive applied training in neutron spectroscopy, as well as formally at the prestigious Oxford School on Neutron Scattering (University of Oxford, 2017).